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ChemSpider 2D Image | 6-(7-nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol | C12H15N3O4S

6-(7-nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol

  • Molecular FormulaC12H15N3O4S
  • Average mass297.330 Da
  • Monoisotopic mass297.078339 Da
  • ChemSpider ID7993436

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Hexanol, 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)thio]- [ACD/Index Name]
6-(7-nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol
6-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-hexanol [ACD/IUPAC Name]
6-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-hexanol [German] [ACD/IUPAC Name]
6-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-hexanol [French] [ACD/IUPAC Name]
6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol
787634-60-0 [RN]
NBDHEX

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 482.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 245.5±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.51
ACD/KOC (pH 5.5): 656.22
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.51
ACD/KOC (pH 7.4): 656.22
Polar Surface Area: 130 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 71.9±5.0 dyne/cm
Molar Volume: 213.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 6.03E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.764
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.57 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.795E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -10.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4597
   Biowin2 (Non-Linear Model)     :   0.0689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1141
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7199
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.04E-007 Pa (6.03E-009 mm Hg)
  Log Koa (Koawin est  ): 14.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73 
       Octanol/air (Koa) model:  38.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6453 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  483.5
      Log Koc:  2.684 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.197 (BCF = 15.73)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.155E+009  hours   (1.315E+008 days)
    Half-Life from Model Lake : 3.442E+010  hours   (1.434E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000446        12.4         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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